N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C25H22Cl2N6S — CID 17158619

IUPACN-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESClc1ccc(Cn2cc(CNCCSc3nnnn3-c3ccccc3)c3ccccc32)c(Cl)c1
InChIInChI=1S/C25H22Cl2N6S/c26-20-11-10-18(23(27)14-20)16-32-17-19(22-8-4-5-9-24(22)32)15-28-12-13-34-25-29-30-31-33(25)21-6-2-1-3-7-21/h1-11,14,17,28H,12-13,15-16H2
InChIKeyYOQKRNMCVFDRNB-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.85
Rot. Bonds9

About N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 17158619) has the molecular formula C25H22Cl2N6S and a molecular weight of 509.47 g/mol. Its IUPAC name is N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID17158619
Molecular FormulaC25H22Cl2N6S
Molecular Weight509.47 g/mol
Exact Mass508.10
IUPAC NameN-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESClc1ccc(Cn2cc(CNCCSc3nnnn3-c3ccccc3)c3ccccc32)c(Cl)c1
InChIInChI=1S/C25H22Cl2N6S/c26-20-11-10-18(23(27)14-20)16-32-17-19(22-8-4-5-9-24(22)32)15-28-12-13-34-25-29-30-31-33(25)21-6-2-1-3-7-21/h1-11,14,17,28H,12-13,15-16H2
InChIKeyYOQKRNMCVFDRNB-UHFFFAOYSA-N
XLogP5.85
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17158621
N-[(1-methylindol-3-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114504
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17158659
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724734
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333312
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724703
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]heptan-1-amine;hydrochloride
CID 17157722
1-[2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylamino]ethylamino]propan-2-ol
CID 17159719
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66532248
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114203

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 17158619) is N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is Clc1ccc(Cn2cc(CNCCSc3nnnn3-c3ccccc3)c3ccccc32)c(Cl)c1.
What is the InChIKey of N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is YOQKRNMCVFDRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6S/c26-20-11-10-18(23(27)14-20)16-32-17-19(22-8-4-5-9-24(22)32)15-28-12-13-34-25-29-30-31-33(25)21-6-2-1-3-7-21/h1-11,14,17,28H,12-13,15-16H2.
What are the key properties of N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 509.47 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 17158619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).